============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 9 0.900 1.281 -9.006 7.979 -99.200 -91.000 HIS 14 0.900 4.557 -1.722 0.744 -99.200 -91.000 TRP 23 1.040 -1.709 3.492 0.936 -99.200 -91.000 TRP6 23 1.020 -2.879 2.706 2.836 -99.200 -91.000 HIS 32 0.900 -18.071 1.021 4.270 -99.200 -91.000 PHE 34 1.000 -19.920 5.387 -4.953 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwaA10 SER 1 HA -0.01 -0.01 0.21 -0.75 4.49 3.92 1zwaA10 SER 1 HB2 -0.01 0.02 0.06 -0.04 3.95 3.98 1zwaA10 SER 1 HB3 -0.02 -0.11 0.08 -0.04 3.93 3.84 1zwaA10 VAL 2 H -0.01 0.18 0.14 -0.55 8.24 7.99 1zwaA10 VAL 2 HA -0.01 0.23 0.81 -0.75 4.13 4.41 1zwaA10 VAL 2 HB -0.02 -0.14 0.04 -0.04 2.12 1.96 1zwaA10 VAL 2 HG13 -0.03 0.04 -0.15 -0.04 0.97 0.79 1zwaA10 VAL 2 HG23 -0.03 -0.03 -0.01 -0.04 0.95 0.84 1zwaA10 SER 3 H -0.00 0.23 -0.04 -0.55 8.46 8.10 1zwaA10 SER 3 HA 0.00 0.02 0.71 -0.75 4.49 4.47 1zwaA10 SER 3 HB2 0.00 0.02 0.11 -0.04 3.95 4.04 1zwaA10 SER 3 HB3 0.01 0.04 0.10 -0.04 3.93 4.03 1zwaA10 GLU 4 H -0.00 -0.13 -0.05 -0.55 8.60 7.87 1zwaA10 GLU 4 HA 0.03 0.25 0.64 -0.75 4.29 4.45 1zwaA10 GLU 4 HB2 0.03 0.05 -0.03 -0.04 2.09 2.10 1zwaA10 GLU 4 HB3 0.02 0.16 0.05 -0.04 1.99 2.19 1zwaA10 GLU 4 HG2 -0.00 0.15 -0.08 -0.04 2.34 2.36 1zwaA10 GLU 4 HG3 -0.00 -0.30 -0.31 -0.04 2.34 1.68 1zwaA10 ILE 5 H -0.02 -0.11 0.13 -0.55 8.25 7.71 1zwaA10 ILE 5 HA 0.04 0.28 0.76 -0.75 4.18 4.51 1zwaA10 ILE 5 HB -0.13 -0.00 -0.02 -0.04 1.89 1.70 1zwaA10 ILE 5 HG12 -0.13 0.06 -0.06 -0.04 1.49 1.32 1zwaA10 ILE 5 HG13 -0.13 -0.19 0.05 -0.04 1.21 0.91 1zwaA10 ILE 5 HG23 0.09 0.03 -0.16 -0.04 0.93 0.85 1zwaA10 ILE 5 HD13 -0.55 0.01 -0.09 -0.04 0.88 0.21 1zwaA10 GLN 6 H -0.05 0.00 0.07 -0.55 8.47 7.95 1zwaA10 GLN 6 HA -0.02 -0.05 0.31 -0.75 4.36 3.85 1zwaA10 GLN 6 HB2 -0.05 0.12 -0.11 -0.04 2.15 2.07 1zwaA10 GLN 6 HB3 -0.03 -0.10 0.09 -0.04 2.02 1.94 1zwaA10 GLN 6 HG2 -0.01 -0.02 -0.21 -0.04 2.40 2.12 1zwaA10 GLN 6 HG3 -0.01 0.10 -0.28 -0.04 2.39 2.16 1zwaA10 GLN 6 HE21 -0.03 0.37 -0.02 -0.04 6.97 7.25 1zwaA10 GLN 6 HE22 -0.03 -0.03 -0.03 -0.04 7.69 7.57 1zwaA10 LEU 7 H -0.00 0.10 -0.06 -0.55 8.37 7.86 1zwaA10 LEU 7 HA -0.00 0.08 0.32 -0.75 4.35 4.00 1zwaA10 LEU 7 HB2 0.00 -0.12 0.05 -0.04 1.64 1.53 1zwaA10 LEU 7 HB3 0.00 0.09 -0.00 -0.04 1.64 1.69 1zwaA10 LEU 7 HG -0.01 -0.01 0.11 -0.04 1.64 1.69 1zwaA10 LEU 7 HD13 -0.00 0.01 0.10 -0.04 0.93 1.00 1zwaA10 LEU 7 HD23 -0.01 0.01 0.05 -0.04 0.89 0.90 1zwaA10 MET 8 H 0.03 -0.04 -1.11 -0.55 8.47 6.80 1zwaA10 MET 8 HA 0.05 0.04 0.29 -0.75 4.52 4.15 1zwaA10 MET 8 HB2 0.06 -0.08 0.07 -0.04 2.15 2.16 1zwaA10 MET 8 HB3 0.10 0.01 0.07 -0.04 2.03 2.17 1zwaA10 MET 8 HG2 0.13 -0.01 -0.05 -0.04 2.63 2.66 1zwaA10 MET 8 HG3 0.08 0.01 0.07 -0.04 2.56 2.67 1zwaA10 MET 8 HE3 0.13 -0.02 0.01 -0.04 2.10 2.18 1zwaA10 HIS 9 H 0.10 0.28 -0.14 -0.55 8.41 8.10 1zwaA10 HIS 9 HA 0.01 0.17 0.58 -0.75 4.63 4.64 1zwaA10 HIS 9 HB2 0.02 -0.07 -0.23 -0.04 3.26 2.94 1zwaA10 HIS 9 HB3 0.01 -0.06 0.02 -0.04 3.20 3.14 1zwaA10 HIS 9 HD2 0.02 0.06 -0.03 -0.04 6.97 6.98 1zwaA10 HIS 9 HE1 0.00 -0.02 0.02 -0.04 7.75 7.71 1zwaA10 ASN 10 H 0.03 0.23 0.02 -0.55 8.53 8.26 1zwaA10 ASN 10 HA 0.01 -0.07 0.14 -0.75 4.76 4.08 1zwaA10 ASN 10 HB2 0.02 0.13 -0.25 -0.04 2.88 2.73 1zwaA10 ASN 10 HB3 0.01 -0.01 0.22 -0.04 2.79 2.97 1zwaA10 ASN 10 HD21 -0.00 0.00 0.02 -0.04 7.03 7.01 1zwaA10 ASN 10 HD22 -0.01 0.00 0.00 -0.04 7.74 7.70 1zwaA10 LEU 11 H 0.05 0.48 -0.02 -0.55 8.37 8.34 1zwaA10 LEU 11 HA 0.05 0.08 0.32 -0.75 4.35 4.05 1zwaA10 LEU 11 HB2 0.02 0.23 0.25 -0.04 1.64 2.10 1zwaA10 LEU 11 HB3 -0.03 -0.17 -0.04 -0.04 1.64 1.36 1zwaA10 LEU 11 HG 0.15 -0.00 -0.04 -0.04 1.64 1.71 1zwaA10 LEU 11 HD13 0.05 0.06 0.00 -0.04 0.93 1.00 1zwaA10 LEU 11 HD23 0.05 -0.01 0.02 -0.04 0.89 0.91 1zwaA10 GLY 12 H -0.06 0.10 0.09 -0.55 8.43 8.01 1zwaA10 GLY 12 HA2 -0.23 -0.04 0.27 -0.51 4.01 3.50 1zwaA10 GLY 12 HA3 -0.12 0.12 0.46 -0.51 4.01 3.97 1zwaA10 LYS 13 H 0.02 -0.01 -0.22 -0.55 8.42 7.65 1zwaA10 LYS 13 HA -0.02 0.18 0.50 -0.75 4.32 4.24 1zwaA10 LYS 13 HB2 0.04 0.07 0.09 -0.04 1.87 2.03 1zwaA10 LYS 13 HB3 0.06 -0.05 0.04 -0.04 1.79 1.80 1zwaA10 LYS 13 HG2 0.00 0.05 0.03 -0.04 1.46 1.50 1zwaA10 LYS 13 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 1zwaA10 LYS 13 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1zwaA10 LYS 13 HD3 0.02 -0.03 -0.16 -0.04 1.68 1.48 1zwaA10 LYS 13 HE2 -0.01 0.05 0.08 -0.04 2.99 3.08 1zwaA10 LYS 13 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1zwaA10 HIS 14 H 0.21 -0.02 0.03 -0.55 8.41 8.09 1zwaA10 HIS 14 HA -0.03 0.17 0.51 -0.75 4.63 4.52 1zwaA10 HIS 14 HB2 -0.02 0.02 0.05 -0.04 3.26 3.27 1zwaA10 HIS 14 HB3 -0.02 0.03 0.07 -0.04 3.20 3.24 1zwaA10 HIS 14 HD2 -0.05 -0.08 0.08 -0.04 6.97 6.88 1zwaA10 HIS 14 HE1 0.03 0.02 -0.04 -0.04 7.75 7.72 1zwaA10 LEU 15 H -0.59 -0.12 -0.29 -0.55 8.37 6.83 1zwaA10 LEU 15 HA -0.47 -0.10 0.27 -0.75 4.35 3.30 1zwaA10 LEU 15 HB2 -0.63 -0.14 0.03 -0.04 1.64 0.86 1zwaA10 LEU 15 HB3 -0.44 0.11 -0.11 -0.04 1.64 1.16 1zwaA10 LEU 15 HG -0.60 -0.07 -0.35 -0.04 1.64 0.58 1zwaA10 LEU 15 HD13 -0.45 -0.00 -0.13 -0.04 0.93 0.31 1zwaA10 LEU 15 HD23 -1.34 0.01 -0.08 -0.04 0.89 -0.55 1zwaA10 ASN 16 H -0.20 -0.18 -0.07 -0.55 8.53 7.54 1zwaA10 ASN 16 HA -0.12 0.30 0.68 -0.75 4.76 4.86 1zwaA10 ASN 16 HB2 -0.05 -0.01 0.14 -0.04 2.88 2.92 1zwaA10 ASN 16 HB3 -0.07 0.25 -0.07 -0.04 2.79 2.85 1zwaA10 ASN 16 HD21 -0.06 0.28 -0.14 -0.04 7.03 7.06 1zwaA10 ASN 16 HD22 -0.03 -0.05 0.09 -0.04 7.74 7.70 1zwaA10 SER 17 H -0.05 0.03 0.16 -0.55 8.46 8.06 1zwaA10 SER 17 HA -0.03 0.32 0.87 -0.75 4.49 4.89 1zwaA10 SER 17 HB2 -0.01 -0.07 0.17 -0.04 3.95 3.99 1zwaA10 SER 17 HB3 -0.00 0.07 0.01 -0.04 3.93 3.97 1zwaA10 MET 18 H -0.01 0.11 0.19 -0.55 8.47 8.21 1zwaA10 MET 18 HA 0.04 0.21 0.52 -0.75 4.52 4.53 1zwaA10 MET 18 HB2 0.01 0.04 0.16 -0.04 2.15 2.31 1zwaA10 MET 18 HB3 0.02 0.03 0.07 -0.04 2.03 2.11 1zwaA10 MET 18 HG2 0.04 -0.04 0.06 -0.04 2.63 2.64 1zwaA10 MET 18 HG3 0.03 0.05 0.05 -0.04 2.56 2.64 1zwaA10 MET 18 HE3 0.03 0.00 -0.02 -0.04 2.10 2.06 1zwaA10 GLU 19 H -0.02 0.06 0.03 -0.55 8.60 8.13 1zwaA10 GLU 19 HA 0.05 0.12 0.43 -0.75 4.29 4.14 1zwaA10 GLU 19 HB2 -0.03 0.09 0.16 -0.04 2.09 2.28 1zwaA10 GLU 19 HB3 -0.15 -0.29 0.16 -0.04 1.99 1.67 1zwaA10 GLU 19 HG2 -0.28 -0.02 -0.44 -0.04 2.34 1.55 1zwaA10 GLU 19 HG3 0.04 -0.08 0.07 -0.04 2.34 2.34 1zwaA10 ARG 20 H -0.06 -0.00 -0.94 -0.55 8.46 6.91 1zwaA10 ARG 20 HA -0.66 0.06 0.47 -0.75 4.34 3.46 1zwaA10 ARG 20 HB2 -0.29 -0.13 -0.21 -0.04 1.90 1.22 1zwaA10 ARG 20 HB3 -0.08 0.20 -0.02 -0.04 1.80 1.85 1zwaA10 ARG 20 HG2 -0.09 0.02 0.10 -0.04 1.67 1.66 1zwaA10 ARG 20 HG3 -1.10 -0.09 -0.02 -0.04 1.67 0.42 1zwaA10 ARG 20 HD2 -0.32 -0.08 -0.03 -0.04 3.22 2.75 1zwaA10 ARG 20 HD3 -0.26 0.12 -0.03 -0.04 3.22 3.00 1zwaA10 VAL 21 H 0.27 0.10 -0.75 -0.55 8.24 7.30 1zwaA10 VAL 21 HA 0.22 0.18 0.79 -0.75 4.13 4.56 1zwaA10 VAL 21 HB 0.09 0.14 0.03 -0.04 2.12 2.34 1zwaA10 VAL 21 HG13 0.06 -0.01 0.03 -0.04 0.97 1.01 1zwaA10 VAL 21 HG23 0.06 0.00 0.05 -0.04 0.95 1.02 1zwaA10 GLU 22 H 0.18 0.31 0.17 -0.55 8.60 8.72 1zwaA10 GLU 22 HA 0.04 0.13 0.55 -0.75 4.29 4.26 1zwaA10 GLU 22 HB2 0.12 0.02 0.21 -0.04 2.09 2.40 1zwaA10 GLU 22 HB3 0.09 0.04 -0.02 -0.04 1.99 2.05 1zwaA10 GLU 22 HG2 0.05 0.02 0.02 -0.04 2.34 2.40 1zwaA10 GLU 22 HG3 0.04 0.03 0.06 -0.04 2.34 2.42 1zwaA10 TRP 23 H 0.41 0.26 0.04 -0.55 7.97 8.14 1zwaA10 TRP 23 HA 0.03 0.07 0.37 -0.75 4.62 4.33 1zwaA10 TRP 23 HB2 0.03 0.00 0.04 -0.04 3.23 3.27 1zwaA10 TRP 23 HB3 0.00 0.28 0.22 -0.04 3.23 3.69 1zwaA10 TRP 23 HD1 -0.02 -0.16 -0.50 -0.04 7.22 6.50 1zwaA10 TRP 23 HE1 -0.02 0.38 -0.18 -0.04 10.20 10.34 1zwaA10 TRP 23 HE3 0.01 -0.00 -0.14 -0.04 7.59 7.42 1zwaA10 TRP 23 HZ2 -0.02 0.06 -0.06 -0.04 7.44 7.38 1zwaA10 TRP 23 HZ3 0.00 0.03 -0.06 -0.04 7.13 7.06 1zwaA10 TRP 23 HH2 -0.01 0.03 -0.07 -0.04 7.19 7.10 1zwaA10 LEU 24 H -0.85 0.14 -0.63 -0.55 8.37 6.48 1zwaA10 LEU 24 HA -1.18 0.06 0.54 -0.75 4.35 3.02 1zwaA10 LEU 24 HB2 -0.80 0.02 0.00 -0.04 1.64 0.83 1zwaA10 LEU 24 HB3 -1.83 -0.00 -0.08 -0.04 1.64 -0.31 1zwaA10 LEU 24 HG -0.26 0.21 -0.07 -0.04 1.64 1.48 1zwaA10 LEU 24 HD13 -0.19 -0.01 -0.27 -0.04 0.93 0.43 1zwaA10 LEU 24 HD23 0.10 0.01 -0.00 -0.04 0.89 0.97 1zwaA10 ARG 25 H -0.20 0.29 -0.28 -0.55 8.46 7.71 1zwaA10 ARG 25 HA -0.12 0.04 0.38 -0.75 4.34 3.88 1zwaA10 ARG 25 HB2 -0.05 0.08 0.29 -0.04 1.90 2.18 1zwaA10 ARG 25 HB3 -0.04 -0.01 0.03 -0.04 1.80 1.73 1zwaA10 ARG 25 HG2 -0.02 -0.02 0.06 -0.04 1.67 1.64 1zwaA10 ARG 25 HG3 -0.05 -0.01 0.11 -0.04 1.67 1.68 1zwaA10 ARG 25 HD2 -0.03 -0.02 0.02 -0.04 3.22 3.15 1zwaA10 ARG 25 HD3 -0.07 -0.00 0.05 -0.04 3.22 3.16 1zwaA10 LYS 26 H -0.15 0.18 -0.55 -0.55 8.42 7.35 1zwaA10 LYS 26 HA -0.06 0.14 0.70 -0.75 4.32 4.34 1zwaA10 LYS 26 HB2 -0.02 -0.01 0.02 -0.04 1.87 1.81 1zwaA10 LYS 26 HB3 -0.04 0.08 0.07 -0.04 1.79 1.86 1zwaA10 LYS 26 HG2 -0.03 -0.02 -0.08 -0.04 1.46 1.29 1zwaA10 LYS 26 HG3 -0.02 0.01 0.02 -0.04 1.46 1.43 1zwaA10 LYS 26 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1zwaA10 LYS 26 HD3 0.01 0.00 -0.03 -0.04 1.68 1.63 1zwaA10 LYS 26 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1zwaA10 LYS 26 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1zwaA10 LYS 27 H -0.26 0.29 0.04 -0.55 8.42 7.93 1zwaA10 LYS 27 HA -0.14 0.03 0.36 -0.75 4.32 3.82 1zwaA10 LYS 27 HB2 -0.34 -0.01 0.08 -0.04 1.87 1.55 1zwaA10 LYS 27 HB3 -0.65 0.20 0.23 -0.04 1.79 1.52 1zwaA10 LYS 27 HG2 -0.69 0.03 0.12 -0.04 1.46 0.87 1zwaA10 LYS 27 HG3 -0.41 0.03 -0.31 -0.04 1.46 0.73 1zwaA10 LYS 27 HD2 -1.50 -0.01 -0.07 -0.04 1.69 0.07 1zwaA10 LYS 27 HD3 -2.23 -0.08 -0.07 -0.04 1.68 -0.74 1zwaA10 LYS 27 HE2 -0.18 -0.01 -0.06 -0.04 2.99 2.70 1zwaA10 LYS 27 HE3 -0.31 0.03 -0.09 -0.04 2.99 2.58 1zwaA10 LEU 28 H -0.24 0.61 -0.34 -0.55 8.37 7.85 1zwaA10 LEU 28 HA -0.18 0.02 0.39 -0.75 4.35 3.83 1zwaA10 LEU 28 HB2 -0.16 0.17 0.07 -0.04 1.64 1.67 1zwaA10 LEU 28 HB3 -0.12 -0.00 -0.08 -0.04 1.64 1.40 1zwaA10 LEU 28 HG -0.16 -0.02 0.01 -0.04 1.64 1.43 1zwaA10 LEU 28 HD13 -0.22 -0.01 -0.07 -0.04 0.93 0.59 1zwaA10 LEU 28 HD23 -0.12 -0.00 -0.03 -0.04 0.89 0.70 1zwaA10 GLN 29 H -0.10 0.21 -0.23 -0.55 8.47 7.80 1zwaA10 GLN 29 HA -0.03 -0.02 0.40 -0.75 4.36 3.95 1zwaA10 GLN 29 HB2 -0.03 0.03 0.16 -0.04 2.15 2.26 1zwaA10 GLN 29 HB3 -0.03 0.06 0.06 -0.04 2.02 2.06 1zwaA10 GLN 29 HG2 0.00 -0.03 0.02 -0.04 2.40 2.36 1zwaA10 GLN 29 HG3 0.01 0.02 0.08 -0.04 2.39 2.46 1zwaA10 GLN 29 HE21 0.06 0.00 0.04 -0.04 6.97 7.03 1zwaA10 GLN 29 HE22 0.10 -0.03 -0.01 -0.04 7.69 7.71 1zwaA10 ASP 30 H -0.07 0.43 -0.24 -0.55 8.40 7.97 1zwaA10 ASP 30 HA -0.01 -0.01 0.39 -0.75 4.63 4.25 1zwaA10 ASP 30 HB2 -0.06 0.08 0.10 -0.04 2.71 2.80 1zwaA10 ASP 30 HB3 -0.01 -0.05 0.02 -0.04 2.70 2.61 1zwaA10 VAL 31 H -0.08 0.25 -0.42 -0.55 8.24 7.44 1zwaA10 VAL 31 HA -0.00 0.09 0.57 -0.75 4.13 4.03 1zwaA10 VAL 31 HB -0.28 -0.11 0.15 -0.04 2.12 1.84 1zwaA10 VAL 31 HG13 -0.08 0.03 0.01 -0.04 0.97 0.88 1zwaA10 VAL 31 HG23 -0.20 0.04 0.04 -0.04 0.95 0.79 1zwaA10 HIS 32 H -0.55 0.12 0.01 -0.55 8.41 7.44 1zwaA10 HIS 32 HA 0.00 0.20 0.87 -0.75 4.63 4.95 1zwaA10 HIS 32 HB2 0.01 -0.05 0.05 -0.04 3.26 3.23 1zwaA10 HIS 32 HB3 0.00 0.07 -0.03 -0.04 3.20 3.20 1zwaA10 HIS 32 HD2 -0.01 0.02 -0.05 -0.04 6.97 6.90 1zwaA10 HIS 32 HE1 -0.02 -0.00 0.02 -0.04 7.75 7.71 1zwaA10 ASN 33 H -0.03 0.29 -0.06 -0.55 8.53 8.19 1zwaA10 ASN 33 HA -0.25 0.05 0.38 -0.75 4.76 4.18 1zwaA10 ASN 33 HB2 -0.05 -0.05 0.06 -0.04 2.88 2.80 1zwaA10 ASN 33 HB3 -0.55 -0.01 -0.03 -0.04 2.79 2.16 1zwaA10 ASN 33 HD21 -0.21 -0.02 -0.00 -0.04 7.03 6.76 1zwaA10 ASN 33 HD22 -0.15 -0.10 -0.11 -0.04 7.74 7.34 1zwaA10 PHE 34 H 0.14 0.04 -0.24 -0.55 8.34 7.72 1zwaA10 PHE 34 HA 0.02 0.24 0.65 -0.75 4.62 4.77 1zwaA10 PHE 34 HB2 0.01 0.00 0.03 -0.04 3.15 3.15 1zwaA10 PHE 34 HB3 0.01 0.02 0.03 -0.04 3.06 3.08 1zwaA10 PHE 34 HD2 0.00 0.00 -0.04 -0.04 7.28 7.20 1zwaA10 PHE 34 HE2 -0.01 -0.00 -0.05 -0.04 7.38 7.28 1zwaA10 PHE 34 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.22